CID 131821629

Pe-nme2(22:4(7z,10z,13z,16z)/24:1(15z))

Structural Information

Molecular Formula
C53H96NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C53H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,27,29,33,35,51H,5-13,15,17-18,23-26,28,30-32,34,36-50H2,1-4H3,(H,57,58)/b16-14-,21-19-,22-20-,29-27-,35-33-
InChIKey
SGLKFDNMLHFQTE-SYJWJANTSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

905.6874 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.69468 320.7
[M+Na]+ 928.67662 324.1
[M+NH4]+ 923.72122 326.9
[M+K]+ 944.65056 326.4
[M-H]- 904.68012 310.3
[M+Na-2H]- 926.66207 317.5
[M]+ 905.68685 320.0
[M]- 905.68795 320.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.